LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 56.84113992968452 -56.845189693222466 56.845189693222466 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -56.8452 0) to (56.8411 56.8452 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.845189693222466 INF INF units box lattice fcc 4.04976353794 orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.32801 4.32801 4.04976 create_atoms 1 region upper Created 790 atoms group upper type 1 790 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.31605098142819 0 0.3333333333333333 region lower block INF INF -56.845189693222466 0.0 INF INF units box lattice fcc 4.04976353794 orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.32801 4.32801 4.04976 create_atoms 2 region lower Created 790 atoms group lower type 2 790 atoms in group lower displace_atoms lower move -6.31605098142819 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 28 atoms, new total = 1552 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5128.2893 0 -5128.2893 -1933.8371 67 0 -5139.9629 0 -5139.9629 -8896.8624 Loop time of 0.770013 on 1 procs for 67 steps with 1552 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5128.28926307 -5139.96286758 -5139.96286758 Force two-norm initial, final = 8.56146 0.0305782 Force max component initial, final = 1.93408 0.00329209 Final line search alpha, max atom move = 7.62939e-06 2.51166e-08 Iterations, force evaluations = 67 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75311 | 0.75311 | 0.75311 | 0.0 | 97.80 Neigh | 0.006345 | 0.006345 | 0.006345 | 0.0 | 0.82 Comm | 0.005933 | 0.005933 | 0.005933 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004628 | | | 0.60 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10283 ave 10283 max 10283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223355 ave 223355 max 223355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223355 Ave neighs/atom = 143.914 Neighbor list builds = 1 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -5139.9629 0 -5139.9629 -8896.8624 26170.75 76 0 -5140.6224 0 -5140.6224 -1417.0857 25908.223 Loop time of 0.23702 on 1 procs for 9 steps with 1552 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5139.96286758 -5140.62244238 -5140.62244238 Force two-norm initial, final = 182.593 0.17373 Force max component initial, final = 131.124 0.119607 Final line search alpha, max atom move = 2.63477e-07 3.15138e-08 Iterations, force evaluations = 9 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22894 | 0.22894 | 0.22894 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006498 | | | 2.74 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10543 ave 10543 max 10543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220966 ave 220966 max 220966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220966 Ave neighs/atom = 142.375 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5140.6224 0 -5140.6224 -1417.0857 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11004 ave 11004 max 11004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223415 ave 223415 max 223415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223415 Ave neighs/atom = 143.953 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5140.6224 56.521722 113.69038 4.0317957 -1417.0857 7.3550018 -4265.1864 6.5744708 -5140.6224 2.6093503 227.60829 Loop time of 0 on 1 procs for 0 steps with 1552 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11004 ave 11004 max 11004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223415 ave 223415 max 223415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263576 ave 263576 max 263576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263576 Ave neighs/atom = 169.83 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_008.1712/energy.out -5140.62244237657 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_008.1712/numatoms.out 1552 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_008.1712/mindistance.out 2.60935027904721 write_dump all cfg output/dump_008.1712/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_008.1712/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01